1-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid

• ChemBase ID: 811754
• Molecular Formular: C13H13BrO3
• Molecular Mass: 297.14452
• Monoisotopic Mass: 296.00480628
• SMILES: C1(CCC(=O)CC1)(C(=O)O)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)C1(CCC(=O)CC1)c1ccc(cc1)Br
• InChI: InChI=1S/C13H13BrO3/c14-10-3-1-9(2-4-10)13(12(16)17)7-5-11(15)6-8-13/h1-4H,5-8H2,(H,16,17)
• InChIKey: HLQYZWCMJDKGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid
• Synonyms: 1-(4-BROMOPHENYL)-4-OXOCYCLOHEXANECARBOXYLIC ACID

Database IDs

• CAS Number: 887978-75-8

CALCULATED PROPERTIES

• Acid pKa: 3.3616436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0453045
• LogD (pH = 7.4): -0.24278568
• Log P: 3.1695096
• Molar Refractivity: 66.7061 cm^3
• Polarizability: 25.938251 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%